7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C59H56Cl2F2N12O5 — CID 146254586

IUPAC7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C59H56Cl2F2N12O5/c1-8-47(77)72-24-25-73(34(7)30-72)55-39-29-43(63)52(51-40(60)17-18-46(64)65-51)67-57(39)75(59(80)69-55)53-33(6)26-35(27-37(53)32(4)5)16-19-48(78)70-20-22-71(23-21-70)54-38-28-41(61)50(49-42(62)13-11-15-45(49)76)66-56(38)74(58(79)68-54)44-14-10-9-12-36(44)31(2)3/h8-19,26-29,31-32,34,76H,1,20-25,30H2,2-7H3,(H2,64,65)/b19-16-/t34-/m0/s1
InChIKeyCOTCARNDENVJQE-KHSCNHGDSA-N
MW1122.08 g/mol
LogP9.62
Rot. Bonds11

About 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254586) has the molecular formula C59H56Cl2F2N12O5 and a molecular weight of 1122.08 g/mol. Its IUPAC name is 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254586
Molecular FormulaC59H56Cl2F2N12O5
Molecular Weight1122.08 g/mol
Exact Mass1120.38
IUPAC Name7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C59H56Cl2F2N12O5/c1-8-47(77)72-24-25-73(34(7)30-72)55-39-29-43(63)52(51-40(60)17-18-46(64)65-51)67-57(39)75(59(80)69-55)53-33(6)26-35(27-37(53)32(4)5)16-19-48(78)70-20-22-71(23-21-70)54-38-28-41(61)50(49-42(62)13-11-15-45(49)76)66-56(38)74(58(79)68-54)44-14-10-9-12-36(44)31(2)3/h8-19,26-29,31-32,34,76H,1,20-25,30H2,2-7H3,(H2,64,65)/b19-16-/t34-/m0/s1
InChIKeyCOTCARNDENVJQE-KHSCNHGDSA-N
XLogP9.62
TPSA201.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.08
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254586) is 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cc3C(C)C)c3nc(-c4nc(N)ccc4Cl)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is COTCARNDENVJQE-KHSCNHGDSA-N. The full InChI is InChI=1S/C59H56Cl2F2N12O5/c1-8-47(77)72-24-25-73(34(7)30-72)55-39-29-43(63)52(51-40(60)17-18-46(64)65-51)67-57(39)75(59(80)69-55)53-33(6)26-35(27-37(53)32(4)5)16-19-48(78)70-20-22-71(23-21-70)54-38-28-41(61)50(49-42(62)13-11-15-45(49)76)66-56(38)74(58(79)68-54)44-14-10-9-12-36(44)31(2)3/h8-19,26-29,31-32,34,76H,1,20-25,30H2,2-7H3,(H2,64,65)/b19-16-/t34-/m0/s1.
What are the key properties of 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1122.08 g/mol, XLogP of 9.62, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-chloro-2-pyridinyl)-1-[4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-6-propan-2-ylphenyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).